N5-Methylglutamine
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Identification
- Generic Name
- N5-Methylglutamine
- DrugBank Accession Number
- DB03473
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 160.1711
Monoisotopic: 160.08479226 - Chemical Formula
- C6H12N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URelease factor glutamine methyltransferase Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Glutamine and derivatives
- Alternative Parents
- L-alpha-amino acids / N-acyl amines / Fatty acids and conjugates / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid / Fatty acyl / Fatty amide show 14 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- N(5)-alkyl-L-glutamine, N-methyl-amino acid (CHEBI:17592)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2N7NDF57QD
- CAS number
- Not Available
- InChI Key
- ONXPDKGXOOORHB-BYPYZUCNSA-N
- InChI
- InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-(methylcarbamoyl)butanoic acid
- SMILES
- CNC(=O)CC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1nv8 / 3fmy / 4u59 / 4ybb / 5czp / 5it8 / 5j30 / 5j5b / 5j7l / 5j88 … show 67 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 56.5 mg/mL ALOGPS logP -2.9 ALOGPS logP -3.8 Chemaxon logS -0.45 ALOGPS pKa (Strongest Acidic) 2.26 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.42 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 38.01 m3·mol-1 Chemaxon Polarizability 15.86 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6271 Blood Brain Barrier + 0.953 Caco-2 permeable - 0.8721 P-glycoprotein substrate Non-substrate 0.5837 P-glycoprotein inhibitor I Non-inhibitor 0.9583 P-glycoprotein inhibitor II Non-inhibitor 0.9879 Renal organic cation transporter Non-inhibitor 0.9479 CYP450 2C9 substrate Non-substrate 0.7983 CYP450 2D6 substrate Non-substrate 0.8393 CYP450 3A4 substrate Non-substrate 0.6829 CYP450 1A2 substrate Non-inhibitor 0.8571 CYP450 2C9 inhibitor Non-inhibitor 0.9554 CYP450 2D6 inhibitor Non-inhibitor 0.9681 CYP450 2C19 inhibitor Non-inhibitor 0.9693 CYP450 3A4 inhibitor Non-inhibitor 0.9501 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9929 Ames test Non AMES toxic 0.8805 Carcinogenicity Non-carcinogens 0.9389 Biodegradation Ready biodegradable 0.7307 Rat acute toxicity 1.4834 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9959 hERG inhibition (predictor II) Non-inhibitor 0.975
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0543-9200000000-6cdf49cd0e4b15fd20d5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-5900000000-37041042cd4d16819c06 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0036-0900000000-99e0b0463c6432cc70c9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052k-9100000000-19731f5511846a0900e3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0kai-7900000000-050afe41a84dce2ad210 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4j-9000000000-47ae2a92f9e0195fb7b4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0k96-9000000000-205161b84a55346ecd56 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.54645 predictedDeepCCS 1.0 (2019) [M+H]+ 132.37447 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.34134 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Protein-glutamine n-methyltransferase activity
- Specific Function
- Methylates the class 1 translation termination release factors RF1/PrfA and RF2/PrfB on the glutamine residue of the universally conserved GGQ motif.
- Gene Name
- prmC
- Uniprot ID
- Q9WYV8
- Uniprot Name
- Release factor glutamine methyltransferase
- Molecular Weight
- 31609.085 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52